4-Phenylbenzyl chloride - ≥97% , CAS No.1667-11-4

CAS: 1667-11-4 Cat. No.: P167783 Molecular Weight: 202.68 Beilstein Registry Number: 1863330 EC Number: 216-786-5 PubChem CID: 15463

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1071609 | InChI=1/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2 | AKOS008965475 | FT-0633748 | NSC16277 | NSC-16277 | 1,1'-Biphenyl, 4-(chloromethyl)- | 4-Chloromethylbiphenyl | HLQZCRVEEQKNMS-UHFFFAOYSA- | NSC 16277 | biphenyl-4-ylme

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1071609 | InChI=1/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H, 10H2 | AKOS008965475 | FT-0633748 | NSC16277 | NSC-16277 | 1, 1'-Biphenyl, 4-(chloromethyl)- | 4-Chloromethylbiphenyl | HLQZCRVEEQKNMS-UHFFFAOYSA- | NSC 16277 | biphenyl-4-ylme

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182128
• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(C=C2)CCl
• IUPAC Name: 1-(chloromethyl)-4-phenylbenzene
• InChIKey: HLQZCRVEEQKNMS-UHFFFAOYSA-N
• INCHI: 1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CCl
• WGK Germany: 3
• RTECS: DV2087000
• PubChem CID: 15463
• Molecular Weight: 202.68
• Beilstein: 1863330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzyl chlorides Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzyl halide - Benzyl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 70-73 °C
• Molecular Weight: 202.680 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 202.055 Da
• Monoisotopic Mass: 202.055 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 153.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1